5-bromo-6-fluoro-3-[1-(1,3-thiazol-2-yl)propyl]-1H-benzimidazole-2-thione

C13H11BrFN3S2 — CID 116737755

IUPAC5-bromo-6-fluoro-3-[1-(1,3-thiazol-2-yl)propyl]-1H-benzimidazole-2-thione
SMILESCCC(c1nccs1)n1c(=S)[nH]c2cc(F)c(Br)cc21
InChIInChI=1S/C13H11BrFN3S2/c1-2-10(12-16-3-4-20-12)18-11-5-7(14)8(15)6-9(11)17-13(18)19/h3-6,10H,2H2,1H3,(H,17,19)
InChIKeyOKJFBVNYQGSYAP-UHFFFAOYSA-N
MW372.29 g/mol
LogP5.06
Rot. Bonds3

About 5-bromo-6-fluoro-3-[1-(1,3-thiazol-2-yl)propyl]-1H-benzimidazole-2-thione

5-bromo-6-fluoro-3-[1-(1,3-thiazol-2-yl)propyl]-1H-benzimidazole-2-thione (PubChem CID 116737755) has the molecular formula C13H11BrFN3S2 and a molecular weight of 372.29 g/mol. Its IUPAC name is 5-bromo-6-fluoro-3-[1-(1,3-thiazol-2-yl)propyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-6-fluoro-3-[1-(1,3-thiazol-2-yl)propyl]-1H-benzimidazole-2-thione
PubChem CID116737755
Molecular FormulaC13H11BrFN3S2
Molecular Weight372.29 g/mol
Exact Mass370.96
IUPAC Name5-bromo-6-fluoro-3-[1-(1,3-thiazol-2-yl)propyl]-1H-benzimidazole-2-thione
SMILESCCC(c1nccs1)n1c(=S)[nH]c2cc(F)c(Br)cc21
InChIInChI=1S/C13H11BrFN3S2/c1-2-10(12-16-3-4-20-12)18-11-5-7(14)8(15)6-9(11)17-13(18)19/h3-6,10H,2H2,1H3,(H,17,19)
InChIKeyOKJFBVNYQGSYAP-UHFFFAOYSA-N
XLogP5.06
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.29
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-bromo-3-[1-(1,3-thiazol-2-yl)propyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 79306184
5-bromo-6-fluoro-3-(1-methylsulfanylpropan-2-yl)-1H-benzimidazole-2-thione
CID 116737904
5-bromo-6-fluoro-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 116737714
5-bromo-6-fluoro-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 116737710
6-bromo-5-fluoro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione
CID 66088015
6-bromo-5-fluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione
CID 66088418
3-butan-2-yl-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66102291
5,7-difluoro-3-[1-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 115508421
5-bromo-3-[1-(4-bromophenyl)ethyl]-6-fluoro-1H-benzimidazole-2-thione
CID 116737587
5-bromo-6-fluoro-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione
CID 106328863
5-fluoro-6-iodo-3-pentan-2-yl-1H-benzimidazole-2-thione
CID 66100129
6-bromo-3-(1-cyclohexylpropyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66088025

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-fluoro-3-[1-(1,3-thiazol-2-yl)propyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5-bromo-6-fluoro-3-[1-(1,3-thiazol-2-yl)propyl]-1H-benzimidazole-2-thione (CID 116737755) is 5-bromo-6-fluoro-3-[1-(1,3-thiazol-2-yl)propyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-bromo-6-fluoro-3-[1-(1,3-thiazol-2-yl)propyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5-bromo-6-fluoro-3-[1-(1,3-thiazol-2-yl)propyl]-1H-benzimidazole-2-thione is CCC(c1nccs1)n1c(=S)[nH]c2cc(F)c(Br)cc21.
What is the InChIKey of 5-bromo-6-fluoro-3-[1-(1,3-thiazol-2-yl)propyl]-1H-benzimidazole-2-thione?
The InChIKey is OKJFBVNYQGSYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN3S2/c1-2-10(12-16-3-4-20-12)18-11-5-7(14)8(15)6-9(11)17-13(18)19/h3-6,10H,2H2,1H3,(H,17,19).
What are the key properties of 5-bromo-6-fluoro-3-[1-(1,3-thiazol-2-yl)propyl]-1H-benzimidazole-2-thione?
5-bromo-6-fluoro-3-[1-(1,3-thiazol-2-yl)propyl]-1H-benzimidazole-2-thione has a molecular weight of 372.29 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-fluoro-3-[1-(1,3-thiazol-2-yl)propyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 116737755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).